N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine

C16H16N2O2S — CID 956331

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CNc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C16H16N2O2S/c1-19-13-8-7-11(9-14(13)20-2)10-17-16-18-12-5-3-4-6-15(12)21-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyRQQGCVVIUAOBHT-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.93
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine

N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 956331) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID956331
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CNc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C16H16N2O2S/c1-19-13-8-7-11(9-14(13)20-2)10-17-16-18-12-5-3-4-6-15(12)21-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyRQQGCVVIUAOBHT-UHFFFAOYSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine (CID 956331) is N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine is COc1ccc(CNc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is RQQGCVVIUAOBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-13-8-7-11(9-14(13)20-2)10-17-16-18-12-5-3-4-6-15(12)21-16/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 300.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 956331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).